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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

VibeCodeHPC - Multi Agentic Vibe Coding for HPC

VibeCodeHPC: An Agent-Based Iterative Prompting Auto-Tuner for HPC Code Generation Using LLMs

Compile-Time Resource Safety for GPU APIs: A Low-Overhead Typestate Framework

Compile-Time Resource Safety for GPU APIs: A Low-Overhead Typestate Framework

exa-AMD: Exascale Accelerated Materials Discovery

exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials

TRUST: a thermalhydraulic software package for CFD simulations

TRUST: the HPC open-source CFD platform – from CPU to GPU

Modular: The Modular Platform (includes MAX & Mojo)

Mojo: MLIR-Based Performance-Portable HPC Science Kernels on GPUs for the Python Ecosystem

Allo: Accelerator Design Language

Dato: A Task-Based Programming Model for Dataflow Accelerators

Towards Robust Agentic CUDA Kernel Benchmarking, Verification, and Optimization

Towards Robust Agentic CUDA Kernel Benchmarking, Verification, and Optimization

HPC Benchmark Survey

An HPC Benchmark Survey and Taxonomy for Characterization

HDM: Home made Diffusion Models

Home-made Diffusion Model from Scratch to Hatch

General Matrix Multiplication (GEMM)

High Performance Matrix Multiplication

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